>compound Taurine_Taurine
#instrument UPLC Q-Tof Premier, Waters
>formula C2H7NO3S
#smiles NCCS(O)(=O)=O
#RECORD LC-ESI-QTOF_train_data/PR100200.txt
>charge 1
>ionization [M+H]+
>parentmass 126.02246

>collision 5-60
84.9396 13.19
108.0122 55.89
126.0225 135.7

